1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline

C62H47N11O9S — CID 158584401

IUPAC1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline
SMILESc1cc2ncoc2cn1.c1cc2ocnc2cn1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncoc2c1.c1cnc2ocnc2c1
InChIInChI=1S/C9H7N.C8H8O2.C7H5NO.C7H5NS.C7H6O2.4C6H4N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;1-2-5-6(7-3-1)8-4-9-5;1-2-5-6(7-3-1)9-4-8-5/h1-7H;1-4H,5-6H2;2*1-5H;1-4H,5H2;4*1-4H
InChIKeyHTQKSXIQGQHYAY-UHFFFAOYSA-N
MW1122.19 g/mol
LogP14.12
Rot. Bonds

About 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline

1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline (PubChem CID 158584401) has the molecular formula C62H47N11O9S and a molecular weight of 1122.19 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline
PubChem CID158584401
Molecular FormulaC62H47N11O9S
Molecular Weight1122.19 g/mol
Exact Mass1121.33
IUPAC Name1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline
SMILESc1cc2ncoc2cn1.c1cc2ocnc2cn1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncoc2c1.c1cnc2ocnc2c1
InChIInChI=1S/C9H7N.C8H8O2.C7H5NO.C7H5NS.C7H6O2.4C6H4N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;1-2-5-6(7-3-1)8-4-9-5;1-2-5-6(7-3-1)9-4-8-5/h1-7H;1-4H,5-6H2;2*1-5H;1-4H,5H2;4*1-4H
InChIKeyHTQKSXIQGQHYAY-UHFFFAOYSA-N
XLogP14.12
TPSA244.41 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.19
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline with MolForge

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Related Compounds

1,3-benzothiazole;1,3-benzoxazole;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine
CID 158661636
1,3-benzothiazole;1-benzothiophene;nonadecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159363804
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
CID 157052254
bis(2H-imidazo[4,5-b]pyridine);bis(2H-imidazo[4,5-c]pyridine);bis([1,3]oxazolo[4,5-b]pyrazine);[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[4,5-c]pyridazine;bis([1,3]oxazolo[5,4-c]pyridazine);[1,3]oxazolo[4,5-c]pyridine;bis([1,3]oxazolo[5,4-c]pyridine);[1,3]oxazolo[4,5-d]pyridazine;[1,3]oxazolo[4,5-d]pyrimidine;bis([1,3]oxazolo[5,4-d]pyrimidine);[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[4,5-c]pyridazine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;[1,3]thiazolo[4,5-d]pyridazine;[1,3]thiazolo[4,5-d]pyrimidine;thieno[2,3-b]pyrazine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridazine;thieno[3,2-c]pyridazine;thieno[2,3-d]pyridazine;thieno[2,3-d]pyrimidine;thieno[3,2-d]pyrimidine
CID 158512557
bis(2H-imidazo[4,5-b]pyridine);tris(2H-imidazo[4,5-c]pyridine);[1,3]oxazolo[4,5-b]pyrazine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridazine;[1,3]oxazolo[5,4-c]pyridazine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;[1,3]oxazolo[4,5-d]pyridazine;[1,3]oxazolo[4,5-d]pyrimidine;[1,3]oxazolo[5,4-d]pyrimidine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyrazine;thieno[2,3-c]pyridazine;thieno[3,2-c]pyridazine;thieno[2,3-d]pyridazine;thieno[2,3-d]pyrimidine;thieno[3,2-d]pyrimidine
CID 159335334
1-benzofuran;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;(2,2-dimethylpropane);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;isoquinoline;1,5-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,2]oxazolo[4,5-c]pyridine;[1,2]oxazolo[5,4-c]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;phthalazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrido[3,4-d]pyridazine
CID 160885410
1,3-benzoxazole;quinoline
CID 87081350
1H-indazole;[1,3]oxazolo[5,4-c]pyridine;[1,3]thiazolo[5,4-c]pyridine
CID 157192368
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1,3-benzodioxole;quinoline
CID 67983716
1,3-benzoselenazole;1,3-benzothiazole;1,3-benzoxazole;3H-indole;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;3H-pyrrolo[2,3-b]pyridine;3H-pyrrolo[3,2-b]pyridine;[1,3]selenazolo[4,5-b]pyridine;[1,3]selenazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine
CID 159530631
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indole;3H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 167638728

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline?
The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline (CID 158584401) is 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline.
What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline?
The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline is c1cc2ncoc2cn1.c1cc2ocnc2cn1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncoc2c1.c1cnc2ocnc2c1.
What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline?
The InChIKey is HTQKSXIQGQHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H8O2.C7H5NO.C7H5NS.C7H6O2.4C6H4N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;1-2-5-6(7-3-1)8-4-9-5;1-2-5-6(7-3-1)9-4-8-5/h1-7H;1-4H,5-6H2;2*1-5H;1-4H,5H2;4*1-4H.
What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline?
1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline has a molecular weight of 1122.19 g/mol, XLogP of 14.12, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline is sourced from PubChem (CID 158584401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).